REMARK Name = BDB011872 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.628 -1.217 -0.594 0.00 0.00 +0.180 C ATOM 2 C LIG 1 -0.612 0.086 0.218 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -1.911 0.432 0.957 0.00 0.00 +0.031 C ATOM 4 N LIG 1 -0.057 1.137 -0.645 0.00 0.00 -0.263 N ATOM 5 C LIG 1 -0.848 1.636 -1.716 0.00 0.00 +0.241 C ATOM 6 O LIG 1 -0.546 1.437 -2.896 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 1.361 1.013 -0.945 0.00 0.00 +0.058 A ATOM 8 C LIG 1 2.211 -0.104 -0.691 0.00 0.00 +0.058 A ATOM 9 C LIG 1 3.574 0.058 -1.067 0.00 0.00 +0.025 A ATOM 10 C LIG 1 4.099 1.236 -1.609 0.00 0.00 +0.002 A ATOM 11 C LIG 1 3.272 2.318 -1.811 0.00 0.00 +0.002 A ATOM 12 N LIG 1 1.844 -1.410 -0.135 0.00 0.00 -0.262 N ATOM 13 C LIG 1 1.927 2.202 -1.484 0.00 0.00 +0.025 A ATOM 14 C LIG 1 0.575 -2.003 -0.107 0.00 0.00 +0.242 C ATOM 15 O LIG 1 0.397 -3.161 0.300 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 17 ATOM 16 C LIG 1 -2.959 -1.822 -1.203 0.00 0.00 +0.230 C ATOM 17 N LIG 1 -1.829 -2.038 -0.449 0.00 0.00 -0.301 N ATOM 18 H LIG 1 -1.745 -2.905 0.080 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 -3.108 -0.806 -1.880 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 -4.008 -2.948 -1.095 0.00 0.00 +0.137 C ATOM 21 C LIG 1 -5.043 -2.862 -2.218 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 22 C LIG 1 -5.359 -1.787 0.607 0.00 0.00 +0.101 C ATOM 23 N LIG 1 -4.608 -2.990 0.263 0.00 0.00 -0.309 NA ATOM 24 H LIG 1 -5.237 -3.792 0.312 0.00 0.00 +0.122 HD ENDBRANCH 20 23 ENDBRANCH 16 20 ENDBRANCH 1 17 BRANCH 5 25 ATOM 25 C LIG 1 -2.047 2.456 -1.331 0.00 0.00 +0.261 C BRANCH 25 26 ATOM 26 S LIG 1 -1.987 4.028 -2.158 0.00 0.00 -0.025 S ATOM 27 O LIG 1 -0.781 4.723 -1.738 0.00 0.00 -0.174 OA ATOM 28 O LIG 1 -2.329 3.882 -3.562 0.00 0.00 -0.174 OA ATOM 29 C LIG 1 -3.346 4.891 -1.405 0.00 0.00 +0.194 C ENDBRANCH 25 26 ENDBRANCH 5 25 BRANCH 12 30 ATOM 30 C LIG 1 2.874 -2.179 0.610 0.00 0.00 +0.173 C BRANCH 30 31 ATOM 31 C LIG 1 3.143 -1.532 1.938 0.00 0.00 +0.109 A ATOM 32 C LIG 1 4.343 -0.923 2.405 0.00 0.00 +0.046 A ATOM 33 C LIG 1 4.019 -0.500 3.684 0.00 0.00 +0.169 A ATOM 34 C LIG 1 4.891 0.169 4.541 0.00 0.00 +0.065 A ATOM 35 C LIG 1 6.171 0.409 4.037 0.00 0.00 +0.021 A ATOM 36 C LIG 1 6.548 -0.004 2.753 0.00 0.00 +0.016 A ATOM 37 BR LIG 1 7.429 1.320 5.120 0.00 0.00 -0.050 Br ATOM 38 O LIG 1 2.732 -0.833 3.962 0.00 0.00 -0.354 OA ATOM 39 C LIG 1 5.641 -0.679 1.920 0.00 0.00 +0.014 A ATOM 40 N LIG 1 2.177 -1.483 2.873 0.00 0.00 -0.080 NA ENDBRANCH 30 31 ENDBRANCH 12 30 TORSDOF 7